N-[3-(4-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 523262
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(N3CCN(Cc4cc(OC)ccc4)CC3)CC2)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C1CCN(CC1)c1cccc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C29H35N5O2/c1-36-28-9-2-5-23(19-28)22-32-15-17-34(18-16-32)26-10-13-33(14-11-26)27-8-3-7-25(20-27)31-29(35)24-6-4-12-30-21-24/h2-9,12,19-21,26H,10-11,13-18,22H2,1H3,(H,31,35)
• InChIKey: AWGFZUJUYATUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• 别名: N-(3-{4-[4-(3-methoxybenzyl)-1-piperazinyl]-1-piperidinyl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.693336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3600491
• LogD (pH = 7.4): 2.071402
• Log P: 3.3962295
• 摩尔折射率: 146.4402 cm^3
• 极化性: 55.310787 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.27
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6